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题名: First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires
作者: Shi HL;  Duan YF
发表日期: 2009
摘要: The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higher T (c) useful for the nano-materials design of spintronics.
KOS主题词: Transition metals;  Nanowires;  Magnetism
刊名: NANOSCALE RESEARCH LETTERS
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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Shi HL ; Duan YF .First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires ,NANOSCALE RESEARCH LETTERS ,2009 ,4(5):480-484
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